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Compound Detail

CHEMBL3262943

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CC(C)CC(C/C=C1\CC(CO)(COC(=O)C(C)(CO)CO)OC1=O)CC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3262943
Phase Preclinical
Structure Type MOL
InChI Key AJGPKTWULSZUGH-CNHKJKLMSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
2.22
ALogP
7
HBA
3
HBD
113.3
PSA (Ų)
0.33
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H38O7
MW 414.54
Aromatic Rings 0
Heavy Atoms 29
NP-Likeness 1.20

Activity Summary

Ki 8 meas. best 6.09
Kd 1 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C delta type
CHEMBL2560
 Kd 6.11 6.11 777.0 1
Unchecked
CHEMBL612545
 Ki 6.09 5.375 806.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C delta type Kd = 777.0 nM 6.11 Displacement of [20-3H]PDBu from GST-tagged full-length mouse PKC-delta C1B doma... 24684293
Unchecked Ki = 806.0 nM 6.09 Displacement of [20-3H]PDBu from GST-tagged mouse PKC-delta C1B domain N7R mutan... 24684293
Unchecked Ki = 810.0 nM 6.09 Displacement of [20-3H]PDBu from GST-tagged mouse PKC-delta C1B domain L20R muta... 24684293
Unchecked Ki = 1120.0 nM 5.95 Displacement of [20-3H]PDBu from GST-tagged mouse PKC-delta C1B domain S10R muta... 24684293
Unchecked Ki = 2030.0 nM 5.69 Displacement of [20-3H]PDBu from GST-tagged mouse PKC-delta C1B domain P11R muta... 24684293
Unchecked Ki = 7640.0 nM 5.12 Displacement of [20-3H]PDBu from GST-tagged mouse PKC-delta C1B domain N7R/L20R ... 24684293
Unchecked Ki = 7830.0 nM 5.11 Displacement of [20-3H]PDBu from GST-tagged mouse PKC-delta C1B domain N7R/S10R/... 24684293
Unchecked Ki = 23800.0 nM 4.62 Displacement of [20-3H]PDBu from GST-tagged mouse PKC-delta C1B domain N7R/P11R ... 24684293
Unchecked Ki = 47000.0 nM 4.33 Displacement of [20-3H]PDBu from GST-tagged mouse PKC-delta C1B domain N7R/S10R/... 24684293

Literature References

PubMed DOI Target Context # Activities
24684293 10.1021/jm500165n Unchecked 16
24684293 10.1021/jm500165n Protein kinase C delta type 1

Data from ChEMBL 36 via Core Engine